(1E,4Z,6E)-5-hydroxy-7-[4-[4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]oxyphenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID: 102230694
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,4Z,6E)-5-hydroxy-7-[4-[4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]oxyphenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C34H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLWHUMYHBAPQLQ-QGRAGSDPSA-N |
| Fcsp3 | 0.3235294117647059 |
| Logs | -2.628 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.299 |
| Compound Name | (1E,4Z,6E)-5-hydroxy-7-[4-[4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]oxyphenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.5335641076923086 |
| Inchi | InChI=1S/C34H40O5/c1-23(2)6-5-7-24(3)32-22-33(38)25(4)20-34(32)39-31-18-12-27(13-19-31)11-17-30(37)21-29(36)16-10-26-8-14-28(35)15-9-26/h6,8-21,24,32-35,37-38H,5,7,22H2,1-4H3/b16-10+,17-11+,30-21- |
| Smiles | CC1=CC(C(CC1O)C(C)CCC=C(C)C)OC2=CC=C(C=C2)/C=C/C(=C/C(=O)/C=C/C3=CC=C(C=C3)O)/O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients